3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid

C12H19NO3 — CID 64766646

IUPAC3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1CC=CC1
InChIInChI=1S/C12H19NO3/c1-9(2)13(8-7-11(14)15)12(16)10-5-3-4-6-10/h3-4,9-10H,5-8H2,1-2H3,(H,14,15)
InChIKeyZUKGKCKGBSRNGT-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.66
Rot. Bonds5

About 3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid

3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid (PubChem CID 64766646) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid
PubChem CID64766646
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1CC=CC1
InChIInChI=1S/C12H19NO3/c1-9(2)13(8-7-11(14)15)12(16)10-5-3-4-6-10/h3-4,9-10H,5-8H2,1-2H3,(H,14,15)
InChIKeyZUKGKCKGBSRNGT-UHFFFAOYSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid (CID 64766646) is 3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)C1CC=CC1.
What is the InChIKey of 3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid?
The InChIKey is ZUKGKCKGBSRNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(2)13(8-7-11(14)15)12(16)10-5-3-4-6-10/h3-4,9-10H,5-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid?
3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopent-3-ene-1-carbonyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 64766646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).